N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine

C10H19N3 — CID 116949458

IUPACN,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
SMILESCNCCCC(NC)c1cc[nH]c1
InChIInChI=1S/C10H19N3/c1-11-6-3-4-10(12-2)9-5-7-13-8-9/h5,7-8,10-13H,3-4,6H2,1-2H3
InChIKeyLRYRPTWNGRXYMU-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.27
Rot. Bonds6

About N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine

N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine (PubChem CID 116949458) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
PubChem CID116949458
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC NameN,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
SMILESCNCCCC(NC)c1cc[nH]c1
InChIInChI=1S/C10H19N3/c1-11-6-3-4-10(12-2)9-5-7-13-8-9/h5,7-8,10-13H,3-4,6H2,1-2H3
InChIKeyLRYRPTWNGRXYMU-UHFFFAOYSA-N
XLogP1.27
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N,N'-trimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
CID 116905271
4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile
CID 116955311
N-methyl-1-(1H-pyrrol-3-yl)ethane-1,2-diamine
CID 116855697
N-methyl-4-piperazin-1-yl-1-(1H-pyrrol-3-yl)butan-1-amine
CID 116957135
1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine
CID 116949498
tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate
CID 116861272
N,N'-dimethyl-1-(5-methylfuran-2-yl)butane-1,4-diamine
CID 116949510
1-(4-fluorophenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116948511
N,N'-dimethyl-1-(2,3,4-trimethylphenyl)butane-1,4-diamine
CID 116949515
N,N'-dimethyl-1-(1-methylbenzimidazol-5-yl)butane-1,4-diamine
CID 116949485
6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116949489
N-methyl-2-(1H-pyrrol-3-yl)butan-1-amine
CID 116964699

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine?
The IUPAC name of N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine (CID 116949458) is N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine.
What is the SMILES notation for N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine?
The canonical SMILES for N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine is CNCCCC(NC)c1cc[nH]c1.
What is the InChIKey of N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine?
The InChIKey is LRYRPTWNGRXYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-11-6-3-4-10(12-2)9-5-7-13-8-9/h5,7-8,10-13H,3-4,6H2,1-2H3.
What are the key properties of N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine?
N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine has a molecular weight of 181.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine is sourced from PubChem (CID 116949458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).