N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine

C21H42N2 — CID 130399821

IUPACN'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine
SMILESC=C(CCC(=C)C(C)C)NCCCCCCCCN(C)C(C)C
InChIInChI=1S/C21H42N2/c1-18(2)20(5)14-15-21(6)22-16-12-10-8-9-11-13-17-23(7)19(3)4/h18-19,22H,5-6,8-17H2,1-4,7H3
InChIKeyPCELFSMHTSZJDX-UHFFFAOYSA-N
MW322.58 g/mol
LogP5.76
Rot. Bonds15

About N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine

N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine (PubChem CID 130399821) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine.

Molecular Properties

Compound NameN'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine
PubChem CID130399821
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC NameN'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine
SMILESC=C(CCC(=C)C(C)C)NCCCCCCCCN(C)C(C)C
InChIInChI=1S/C21H42N2/c1-18(2)20(5)14-15-21(6)22-16-12-10-8-9-11-13-17-23(7)19(3)4/h18-19,22H,5-6,8-17H2,1-4,7H3
InChIKeyPCELFSMHTSZJDX-UHFFFAOYSA-N
XLogP5.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine?
The IUPAC name of N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine (CID 130399821) is N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine.
What is the SMILES notation for N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine?
The canonical SMILES for N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine is C=C(CCC(=C)C(C)C)NCCCCCCCCN(C)C(C)C.
What is the InChIKey of N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine?
The InChIKey is PCELFSMHTSZJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2/c1-18(2)20(5)14-15-21(6)22-16-12-10-8-9-11-13-17-23(7)19(3)4/h18-19,22H,5-6,8-17H2,1-4,7H3.
What are the key properties of N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine?
N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine has a molecular weight of 322.58 g/mol, XLogP of 5.76, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(6-methyl-5-methylidenehept-1-en-2-yl)-N'-propan-2-yloctane-1,8-diamine is sourced from PubChem (CID 130399821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).