(1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine

C18H31N — CID 170029250

IUPAC(1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine
SMILESC=CC(C)N(CCC)[C@@H]1C(C)=CC(C)=CCC1(C)C
InChIInChI=1S/C18H31N/c1-8-12-19(16(5)9-2)17-15(4)13-14(3)10-11-18(17,6)7/h9-10,13,16-17H,2,8,11-12H2,1,3-7H3/t16?,17-/m1/s1
InChIKeyOFXCOAYHBLMNJW-ZYMOGRSISA-N
MW261.45 g/mol
LogP4.96
Rot. Bonds5

About (1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine

(1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine (PubChem CID 170029250) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is (1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine.

Molecular Properties

Compound Name(1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine
PubChem CID170029250
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name(1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine
SMILESC=CC(C)N(CCC)[C@@H]1C(C)=CC(C)=CCC1(C)C
InChIInChI=1S/C18H31N/c1-8-12-19(16(5)9-2)17-15(4)13-14(3)10-11-18(17,6)7/h9-10,13,16-17H,2,8,11-12H2,1,3-7H3/t16?,17-/m1/s1
InChIKeyOFXCOAYHBLMNJW-ZYMOGRSISA-N
XLogP4.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine?
The IUPAC name of (1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine (CID 170029250) is (1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine.
What is the SMILES notation for (1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine?
The canonical SMILES for (1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine is C=CC(C)N(CCC)[C@@H]1C(C)=CC(C)=CCC1(C)C.
What is the InChIKey of (1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine?
The InChIKey is OFXCOAYHBLMNJW-ZYMOGRSISA-N. The full InChI is InChI=1S/C18H31N/c1-8-12-19(16(5)9-2)17-15(4)13-14(3)10-11-18(17,6)7/h9-10,13,16-17H,2,8,11-12H2,1,3-7H3/t16?,17-/m1/s1.
What are the key properties of (1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine?
(1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine has a molecular weight of 261.45 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine is sourced from PubChem (CID 170029250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).