N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine

C9H12N4 — CID 66407683

IUPACN-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine
SMILESc1cc(CNCc2cnc[nH]2)c[nH]1
InChIInChI=1S/C9H12N4/c1-2-10-3-8(1)4-11-5-9-6-12-7-13-9/h1-3,6-7,10-11H,4-5H2,(H,12,13)
InChIKeyOBUJHTZTJBFPKO-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.03
Rot. Bonds4

About N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine

N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine (PubChem CID 66407683) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine
PubChem CID66407683
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC NameN-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine
SMILESc1cc(CNCc2cnc[nH]2)c[nH]1
InChIInChI=1S/C9H12N4/c1-2-10-3-8(1)4-11-5-9-6-12-7-13-9/h1-3,6-7,10-11H,4-5H2,(H,12,13)
InChIKeyOBUJHTZTJBFPKO-UHFFFAOYSA-N
XLogP1.03
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(6-chloro-3-pyridinyl)-N-(1H-imidazol-5-ylmethyl)methanamine;hydrochloride
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N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
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1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
CID 106816903
4-[(1H-pyrrol-3-ylmethylamino)methyl]phenol
CID 115686154
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CID 62761735
3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine
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CID 62763703

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine (CID 66407683) is N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine is c1cc(CNCc2cnc[nH]2)c[nH]1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine?
The InChIKey is OBUJHTZTJBFPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-2-10-3-8(1)4-11-5-9-6-12-7-13-9/h1-3,6-7,10-11H,4-5H2,(H,12,13).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine?
N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine has a molecular weight of 176.22 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine is sourced from PubChem (CID 66407683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).