4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline

C12H15N3 — CID 115212481

IUPAC4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline
SMILESNc1ccc(CNCc2cc[nH]c2)cc1
InChIInChI=1S/C12H15N3/c13-12-3-1-10(2-4-12)7-15-9-11-5-6-14-8-11/h1-6,8,14-15H,7,9,13H2
InChIKeyHCXOKBJGKWGLJZ-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.89
Rot. Bonds4

About 4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline

4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline (PubChem CID 115212481) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline.

Molecular Properties

Compound Name4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline
PubChem CID115212481
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline
SMILESNc1ccc(CNCc2cc[nH]c2)cc1
InChIInChI=1S/C12H15N3/c13-12-3-1-10(2-4-12)7-15-9-11-5-6-14-8-11/h1-6,8,14-15H,7,9,13H2
InChIKeyHCXOKBJGKWGLJZ-UHFFFAOYSA-N
XLogP1.89
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(1H-pyrrol-3-ylmethylamino)methyl]phenol
CID 115686154
N-methyl-4-[(1H-pyrrol-3-ylmethylamino)methyl]benzamide
CID 66409354
N-(furan-3-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine
CID 115686118
2,2-difluoro-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 115405774
4-[[(4-propan-2-ylphenyl)methylamino]methyl]aniline
CID 115212458
2-methyl-1-(1H-pyrrol-3-ylmethylamino)propan-2-ol
CID 66409643
3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine
CID 115215629
(E)-3-(4-aminophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 114181941
N-(1H-imidazol-5-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine
CID 66407683
N'-[(4-aminophenyl)methyl]ethane-1,2-diamine
CID 13286601
N-methyl-4-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]aniline
CID 115212835
2-pyrrolidin-1-yl-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 66409144

Frequently Asked Questions

What is the IUPAC name of 4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline?
The IUPAC name of 4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline (CID 115212481) is 4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline.
What is the SMILES notation for 4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline?
The canonical SMILES for 4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline is Nc1ccc(CNCc2cc[nH]c2)cc1.
What is the InChIKey of 4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline?
The InChIKey is HCXOKBJGKWGLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c13-12-3-1-10(2-4-12)7-15-9-11-5-6-14-8-11/h1-6,8,14-15H,7,9,13H2.
What are the key properties of 4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline?
4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline has a molecular weight of 201.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline is sourced from PubChem (CID 115212481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).