N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine

C16H31N3 — CID 71575889

IUPACN,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine
SMILESCCCCCCCCN(CCN(C)C)c1ccc[nH]1
InChIInChI=1S/C16H31N3/c1-4-5-6-7-8-9-13-19(15-14-18(2)3)16-11-10-12-17-16/h10-12,17H,4-9,13-15H2,1-3H3
InChIKeyMEDSEZLECVRHAC-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.74
Rot. Bonds11

About N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine

N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine (PubChem CID 71575889) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine
PubChem CID71575889
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC NameN,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine
SMILESCCCCCCCCN(CCN(C)C)c1ccc[nH]1
InChIInChI=1S/C16H31N3/c1-4-5-6-7-8-9-13-19(15-14-18(2)3)16-11-10-12-17-16/h10-12,17H,4-9,13-15H2,1-3H3
InChIKeyMEDSEZLECVRHAC-UHFFFAOYSA-N
XLogP3.74
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine (CID 71575889) is N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine is CCCCCCCCN(CCN(C)C)c1ccc[nH]1.
What is the InChIKey of N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine?
The InChIKey is MEDSEZLECVRHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-4-5-6-7-8-9-13-19(15-14-18(2)3)16-11-10-12-17-16/h10-12,17H,4-9,13-15H2,1-3H3.
What are the key properties of N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine?
N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine has a molecular weight of 265.44 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-octyl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 71575889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).