1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine

C18H42N4 — CID 134400911

IUPAC1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine
SMILESCCCCN(C)CCC(CC)NCCN(C)CCCN(C)C
InChIInChI=1S/C18H42N4/c1-7-9-14-21(5)16-11-18(8-2)19-12-17-22(6)15-10-13-20(3)4/h18-19H,7-17H2,1-6H3
InChIKeyPUAIYEYLUZFCML-UHFFFAOYSA-N
MW314.56 g/mol
LogP2.36
Rot. Bonds15

About 1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine

1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine (PubChem CID 134400911) has the molecular formula C18H42N4 and a molecular weight of 314.56 g/mol. Its IUPAC name is 1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine.

Molecular Properties

Compound Name1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine
PubChem CID134400911
Molecular FormulaC18H42N4
Molecular Weight314.56 g/mol
Exact Mass314.34
IUPAC Name1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine
SMILESCCCCN(C)CCC(CC)NCCN(C)CCCN(C)C
InChIInChI=1S/C18H42N4/c1-7-9-14-21(5)16-11-18(8-2)19-12-17-22(6)15-10-13-20(3)4/h18-19H,7-17H2,1-6H3
InChIKeyPUAIYEYLUZFCML-UHFFFAOYSA-N
XLogP2.36
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.56
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[2-[2-aminoethyl(methyl)amino]ethyl]-1-N-methyl-1-N-pentylpentane-1,3-diamine
CID 130305440
N-heptan-3-yl-N',N'-dimethylethane-1,2-diamine
CID 63946060
1-N-[3-(dimethylamino)propyl]-1-N-methyl-3-N-propylbutane-1,3-diamine
CID 63694168
1-N-[2-(dimethylamino)ethyl]-4-N-ethyl-1-N-methylhexane-1,4-diamine
CID 106799873
1-N-[3-(dimethylamino)propyl]-1-N,4,4-trimethyl-3-N-propylpentane-1,3-diamine
CID 63699837
N',N'-dibutyl-N-pentan-3-ylethane-1,2-diamine
CID 63503379
N',N'-dimethyl-N-pentan-3-ylheptane-1,7-diamine
CID 115712735
N'-[2-(hexylamino)ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63725666
N,N,N'-trimethyl-N'-[3-[methyl(propyl)amino]propyl]propane-1,3-diamine
CID 20621536
N',N'-dimethyl-N-[2-[methyl(pentyl)amino]ethyl]propane-1,3-diamine
CID 62560197
5-ethyl-1-N,1-N-dimethyl-3-N-propylnonane-1,3-diamine
CID 113291360
N'-ethyl-N-heptan-4-yl-N'-methylethane-1,2-diamine
CID 62636047

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine?
The IUPAC name of 1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine (CID 134400911) is 1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine.
What is the SMILES notation for 1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine?
The canonical SMILES for 1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine is CCCCN(C)CCC(CC)NCCN(C)CCCN(C)C.
What is the InChIKey of 1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine?
The InChIKey is PUAIYEYLUZFCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H42N4/c1-7-9-14-21(5)16-11-18(8-2)19-12-17-22(6)15-10-13-20(3)4/h18-19H,7-17H2,1-6H3.
What are the key properties of 1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine?
1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine has a molecular weight of 314.56 g/mol, XLogP of 2.36, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-1-N-methylpentane-1,3-diamine is sourced from PubChem (CID 134400911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).