3-methyl-1-N,1-N-dioctylpentane-1,2-diamine

C22H48N2 — CID 75306915

IUPAC3-methyl-1-N,1-N-dioctylpentane-1,2-diamine
SMILESCCCCCCCCN(CCCCCCCC)CC(N)C(C)CC
InChIInChI=1S/C22H48N2/c1-5-8-10-12-14-16-18-24(20-22(23)21(4)7-3)19-17-15-13-11-9-6-2/h21-22H,5-20,23H2,1-4H3
InChIKeyNAGKGJMHQNSJBN-UHFFFAOYSA-N
MW340.64 g/mol
LogP6.38
Rot. Bonds18

About 3-methyl-1-N,1-N-dioctylpentane-1,2-diamine

3-methyl-1-N,1-N-dioctylpentane-1,2-diamine (PubChem CID 75306915) has the molecular formula C22H48N2 and a molecular weight of 340.64 g/mol. Its IUPAC name is 3-methyl-1-N,1-N-dioctylpentane-1,2-diamine.

Molecular Properties

Compound Name3-methyl-1-N,1-N-dioctylpentane-1,2-diamine
PubChem CID75306915
Molecular FormulaC22H48N2
Molecular Weight340.64 g/mol
Exact Mass340.38
IUPAC Name3-methyl-1-N,1-N-dioctylpentane-1,2-diamine
SMILESCCCCCCCCN(CCCCCCCC)CC(N)C(C)CC
InChIInChI=1S/C22H48N2/c1-5-8-10-12-14-16-18-24(20-22(23)21(4)7-3)19-17-15-13-11-9-6-2/h21-22H,5-20,23H2,1-4H3
InChIKeyNAGKGJMHQNSJBN-UHFFFAOYSA-N
XLogP6.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-N,1-N-dibutyl-3-methylbutane-1,2-diamine
CID 28983336
N-hexyl-N-(2-methylpropyl)hexan-1-amine
CID 54055603
N-heptyl-N-(2-methylpropyl)octan-1-amine
CID 6425714
1-N-(3-aminopropyl)-1-N-dodecylpropane-1,2-diamine
CID 139915340
3-methyldecan-4-amine
CID 63719252
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
N,N-bis(2-methylpropyl)octan-1-amine
CID 3790364
N,N-bis(2-methylpropyl)decan-1-amine
CID 11265686
N,N-bis(2-methylpropyl)dodecan-1-amine
CID 14389650
1-N-decyl-1-N-methylpropane-1,2-diamine
CID 63758995
1-N,1-N-didodecylbutane-1,3-diamine
CID 88670159
2,3-dimethylpentane;N-ethyl-N-propyldecan-1-amine
CID 160564373

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N,1-N-dioctylpentane-1,2-diamine?
The IUPAC name of 3-methyl-1-N,1-N-dioctylpentane-1,2-diamine (CID 75306915) is 3-methyl-1-N,1-N-dioctylpentane-1,2-diamine.
What is the SMILES notation for 3-methyl-1-N,1-N-dioctylpentane-1,2-diamine?
The canonical SMILES for 3-methyl-1-N,1-N-dioctylpentane-1,2-diamine is CCCCCCCCN(CCCCCCCC)CC(N)C(C)CC.
What is the InChIKey of 3-methyl-1-N,1-N-dioctylpentane-1,2-diamine?
The InChIKey is NAGKGJMHQNSJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2/c1-5-8-10-12-14-16-18-24(20-22(23)21(4)7-3)19-17-15-13-11-9-6-2/h21-22H,5-20,23H2,1-4H3.
What are the key properties of 3-methyl-1-N,1-N-dioctylpentane-1,2-diamine?
3-methyl-1-N,1-N-dioctylpentane-1,2-diamine has a molecular weight of 340.64 g/mol, XLogP of 6.38, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N,1-N-dioctylpentane-1,2-diamine is sourced from PubChem (CID 75306915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).