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

C13H25N3 — CID 115641679

IUPACN'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine
SMILESCCCCN(C)CCNCc1cccn1C
InChIInChI=1S/C13H25N3/c1-4-5-9-15(2)11-8-14-12-13-7-6-10-16(13)3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3
InChIKeyPTECKMZUPVUGSX-UHFFFAOYSA-N
MW223.36 g/mol
LogP1.85
Rot. Bonds8

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

N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine (PubChem CID 115641679) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine
PubChem CID115641679
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC NameN'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine
SMILESCCCCN(C)CCNCc1cccn1C
InChIInChI=1S/C13H25N3/c1-4-5-9-15(2)11-8-14-12-13-7-6-10-16(13)3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3
InChIKeyPTECKMZUPVUGSX-UHFFFAOYSA-N
XLogP1.85
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.85
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-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride
CID 17331302
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CID 17293409
3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 115574170
3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol
CID 28876885
2-fluoro-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 130478285
N-[(1-methylpyrrol-2-yl)methyl]-3-phenylpropan-1-amine
CID 46398450
N-[(1-propylpyrrol-2-yl)methyl]pentan-1-amine
CID 66411473
5-[(1-methylpyrrol-2-yl)methylamino]pentanamide
CID 106234174
2-[butyl(methyl)amino]-1-(1-methylpyrrol-2-yl)ethanone
CID 43226618
N'-methyl-N'-propan-2-yl-N-[(1-propylpyrrol-2-yl)methyl]propane-1,3-diamine
CID 114139714
N-methoxy-1-(1-methylpyrrol-2-yl)methanamine
CID 82706215
N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642858

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine (CID 115641679) is N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine is CCCCN(C)CCNCc1cccn1C.
What is the InChIKey of N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is PTECKMZUPVUGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-4-5-9-15(2)11-8-14-12-13-7-6-10-16(13)3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine?
N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 223.36 g/mol, XLogP of 1.85, 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-methylpyrrol-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 115641679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).