N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene

C45H82N2 — CID 142109744

IUPACN-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene
SMILESC=CC(=C)NC(C(=C)CC(C)C1C(CC)C1(C)C)C1CCCC1.C=CCC.C=CCC(CCC)C(=C)C(=C)C.CC.NCCC1CC1
InChIInChI=1S/C22H37N.C12H20.C5H11N.C4H8.C2H6/c1-8-17(5)23-21(18-12-10-11-13-18)16(4)14-15(3)20-19(9-2)22(20,6)7;1-6-8-12(9-7-2)11(5)10(3)4;6-4-3-5-1-2-5;1-3-4-2;1-2/h8,15,18-21,23H,1,4-5,9-14H2,2-3,6-7H3;6,12H,1,3,5,7-9H2,2,4H3;5H,1-4,6H2;3H,1,4H2,2H3;1-2H3
InChIKeyFTZZRZKEMZMPPK-UHFFFAOYSA-N
MW651.17 g/mol
LogP13.56
Rot. Bonds18

About N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene

N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene (PubChem CID 142109744) has the molecular formula C45H82N2 and a molecular weight of 651.17 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene
PubChem CID142109744
Molecular FormulaC45H82N2
Molecular Weight651.17 g/mol
Exact Mass650.65
IUPAC NameN-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene
SMILESC=CC(=C)NC(C(=C)CC(C)C1C(CC)C1(C)C)C1CCCC1.C=CCC.C=CCC(CCC)C(=C)C(=C)C.CC.NCCC1CC1
InChIInChI=1S/C22H37N.C12H20.C5H11N.C4H8.C2H6/c1-8-17(5)23-21(18-12-10-11-13-18)16(4)14-15(3)20-19(9-2)22(20,6)7;1-6-8-12(9-7-2)11(5)10(3)4;6-4-3-5-1-2-5;1-3-4-2;1-2/h8,15,18-21,23H,1,4-5,9-14H2,2-3,6-7H3;6,12H,1,3,5,7-9H2,2,4H3;5H,1-4,6H2;3H,1,4H2,2H3;1-2H3
InChIKeyFTZZRZKEMZMPPK-UHFFFAOYSA-N
XLogP13.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.17
LogP ≤ 513.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene?
The IUPAC name of N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene (CID 142109744) is N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene.
What is the SMILES notation for N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene?
The canonical SMILES for N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene is C=CC(=C)NC(C(=C)CC(C)C1C(CC)C1(C)C)C1CCCC1.C=CCC.C=CCC(CCC)C(=C)C(=C)C.CC.NCCC1CC1.
What is the InChIKey of N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene?
The InChIKey is FTZZRZKEMZMPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N.C12H20.C5H11N.C4H8.C2H6/c1-8-17(5)23-21(18-12-10-11-13-18)16(4)14-15(3)20-19(9-2)22(20,6)7;1-6-8-12(9-7-2)11(5)10(3)4;6-4-3-5-1-2-5;1-3-4-2;1-2/h8,15,18-21,23H,1,4-5,9-14H2,2-3,6-7H3;6,12H,1,3,5,7-9H2,2,4H3;5H,1-4,6H2;3H,1,4H2,2H3;1-2H3.
What are the key properties of N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene?
N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene has a molecular weight of 651.17 g/mol, XLogP of 13.56, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-1-cyclopentyl-4-(3-ethyl-2,2-dimethylcyclopropyl)-2-methylidenepentan-1-amine;but-1-ene;2-cyclopropylethanamine;ethane;2-methyl-3-methylidene-4-propylhepta-1,6-diene is sourced from PubChem (CID 142109744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).