N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine

C13H29N3 — CID 79312803

IUPACN-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
SMILESCCCCNCCN(C)CC1CCCN1C
InChIInChI=1S/C13H29N3/c1-4-5-8-14-9-11-15(2)12-13-7-6-10-16(13)3/h13-14H,4-12H2,1-3H3
InChIKeyQLSSGXCTCCSIDG-UHFFFAOYSA-N
MW227.40 g/mol
LogP1.40
Rot. Bonds8

About N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine

N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine (PubChem CID 79312803) has the molecular formula C13H29N3 and a molecular weight of 227.40 g/mol. Its IUPAC name is N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
PubChem CID79312803
Molecular FormulaC13H29N3
Molecular Weight227.40 g/mol
Exact Mass227.24
IUPAC NameN-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
SMILESCCCCNCCN(C)CC1CCCN1C
InChIInChI=1S/C13H29N3/c1-4-5-8-14-9-11-15(2)12-13-7-6-10-16(13)3/h13-14H,4-12H2,1-3H3
InChIKeyQLSSGXCTCCSIDG-UHFFFAOYSA-N
XLogP1.40
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]-N-propylethane-1,2-diamine
CID 79314040
N-ethyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]propane-1,3-diamine
CID 79314716
N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 79318682
N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]-N-propan-2-ylethane-1,2-diamine
CID 79314288
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-(3-methoxypropyl)-N'-methylethane-1,2-diamine
CID 79312374
N-butyl-N'-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
CID 62557751
4-N-methyl-4-N-[(1-methylpyrrolidin-2-yl)methyl]-1-N-propylpentane-1,4-diamine
CID 79313502
N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]butane-1,4-diamine
CID 79312706
N-[2-(1-methylpyrrolidin-2-yl)ethyl]octan-1-amine
CID 166754142
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-propylhexane-1,6-diamine
CID 79313161
N-[(1-methylpyrrolidin-2-yl)methyl]nonan-1-amine
CID 106025363
N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]but-3-yn-1-amine
CID 79319044

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine (CID 79312803) is N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine is CCCCNCCN(C)CC1CCCN1C.
What is the InChIKey of N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is QLSSGXCTCCSIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3/c1-4-5-8-14-9-11-15(2)12-13-7-6-10-16(13)3/h13-14H,4-12H2,1-3H3.
What are the key properties of N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine?
N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 227.40 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 79312803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).