N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine

C21H37N — CID 88928072

IUPACN-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine
SMILESC=C(/C=C/C)N(CC1CC1)CC(C)C(C)(C)CCC=C(C)C
InChIInChI=1S/C21H37N/c1-8-10-19(5)22(16-20-12-13-20)15-18(4)21(6,7)14-9-11-17(2)3/h8,10-11,18,20H,5,9,12-16H2,1-4,6-7H3/b10-8+
InChIKeyMVMQLVLLFWZDEO-CSKARUKUSA-N
MW303.53 g/mol
LogP6.20
Rot. Bonds10

About N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine

N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine (PubChem CID 88928072) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine
PubChem CID88928072
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC NameN-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine
SMILESC=C(/C=C/C)N(CC1CC1)CC(C)C(C)(C)CCC=C(C)C
InChIInChI=1S/C21H37N/c1-8-10-19(5)22(16-20-12-13-20)15-18(4)21(6,7)14-9-11-17(2)3/h8,10-11,18,20H,5,9,12-16H2,1-4,6-7H3/b10-8+
InChIKeyMVMQLVLLFWZDEO-CSKARUKUSA-N
XLogP6.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine?
The IUPAC name of N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine (CID 88928072) is N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine?
The canonical SMILES for N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine is C=C(/C=C/C)N(CC1CC1)CC(C)C(C)(C)CCC=C(C)C.
What is the InChIKey of N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine?
The InChIKey is MVMQLVLLFWZDEO-CSKARUKUSA-N. The full InChI is InChI=1S/C21H37N/c1-8-10-19(5)22(16-20-12-13-20)15-18(4)21(6,7)14-9-11-17(2)3/h8,10-11,18,20H,5,9,12-16H2,1-4,6-7H3/b10-8+.
What are the key properties of N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine?
N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine has a molecular weight of 303.53 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]oct-6-en-1-amine is sourced from PubChem (CID 88928072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).