N,N-dibutyl-12-methyltridecan-1-amine

C22H47N — CID 139723221

IUPACN,N-dibutyl-12-methyltridecan-1-amine
SMILESCCCCN(CCCC)CCCCCCCCCCCC(C)C
InChIInChI=1S/C22H47N/c1-5-7-19-23(20-8-6-2)21-17-15-13-11-9-10-12-14-16-18-22(3)4/h22H,5-21H2,1-4H3
InChIKeyBRMIFUMMHIWQDE-UHFFFAOYSA-N
MW325.63 g/mol
LogP7.45
Rot. Bonds18

About N,N-dibutyl-12-methyltridecan-1-amine

N,N-dibutyl-12-methyltridecan-1-amine (PubChem CID 139723221) has the molecular formula C22H47N and a molecular weight of 325.63 g/mol. Its IUPAC name is N,N-dibutyl-12-methyltridecan-1-amine.

Molecular Properties

Compound NameN,N-dibutyl-12-methyltridecan-1-amine
PubChem CID139723221
Molecular FormulaC22H47N
Molecular Weight325.63 g/mol
Exact Mass325.37
IUPAC NameN,N-dibutyl-12-methyltridecan-1-amine
SMILESCCCCN(CCCC)CCCCCCCCCCCC(C)C
InChIInChI=1S/C22H47N/c1-5-7-19-23(20-8-6-2)21-17-15-13-11-9-10-12-14-16-18-22(3)4/h22H,5-21H2,1-4H3
InChIKeyBRMIFUMMHIWQDE-UHFFFAOYSA-N
XLogP7.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.63
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(10-methylundecyl)hexadecan-1-amine
CID 139723319
N,N-dihexyl-12-methyltridecan-1-amine
CID 139723652
11-methyl-N-(11-methyldodecyl)-N-pentyldodecan-1-amine
CID 139722518
15-methyl-N,N-di(pentadecyl)hexadecan-1-amine
CID 139722859
N-(9-methyldecyl)-N-octadecyloctadecan-1-amine
CID 139722861
N,N-didodecyl-16-methylheptadecan-1-amine
CID 139723359
N,N-bis(12-methyltridecyl)heptadecan-1-amine
CID 139722647
N-heptyl-7-methyl-N-(7-methyloctyl)octan-1-amine
CID 139723142
N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine
CID 139723792
N-decyl-12-methyl-N-(12-methyltridecyl)tridecan-1-amine
CID 139723116
13-methyl-N-(13-methyltetradecyl)-N-octyltetradecan-1-amine
CID 139723246
8-methyl-N-(8-methylnonyl)-N-octylnonan-1-amine
CID 139723771

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-12-methyltridecan-1-amine?
The IUPAC name of N,N-dibutyl-12-methyltridecan-1-amine (CID 139723221) is N,N-dibutyl-12-methyltridecan-1-amine.
What is the SMILES notation for N,N-dibutyl-12-methyltridecan-1-amine?
The canonical SMILES for N,N-dibutyl-12-methyltridecan-1-amine is CCCCN(CCCC)CCCCCCCCCCCC(C)C.
What is the InChIKey of N,N-dibutyl-12-methyltridecan-1-amine?
The InChIKey is BRMIFUMMHIWQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N/c1-5-7-19-23(20-8-6-2)21-17-15-13-11-9-10-12-14-16-18-22(3)4/h22H,5-21H2,1-4H3.
What are the key properties of N,N-dibutyl-12-methyltridecan-1-amine?
N,N-dibutyl-12-methyltridecan-1-amine has a molecular weight of 325.63 g/mol, XLogP of 7.45, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-12-methyltridecan-1-amine is sourced from PubChem (CID 139723221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).