3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline

C15H16ClIN2 — CID 174826801

IUPAC3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Cl)c(CN)c2)cc1I
InChIInChI=1S/C15H16ClIN2/c1-10-2-3-11(6-15(10)17)9-19-13-4-5-14(16)12(7-13)8-18/h2-7,19H,8-9,18H2,1H3
InChIKeySPTCVXCMZCOLFM-UHFFFAOYSA-N
MW386.66 g/mol
LogP4.32
Rot. Bonds4

About 3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline

3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline (PubChem CID 174826801) has the molecular formula C15H16ClIN2 and a molecular weight of 386.66 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline
PubChem CID174826801
Molecular FormulaC15H16ClIN2
Molecular Weight386.66 g/mol
Exact Mass386.00
IUPAC Name3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Cl)c(CN)c2)cc1I
InChIInChI=1S/C15H16ClIN2/c1-10-2-3-11(6-15(10)17)9-19-13-4-5-14(16)12(7-13)8-18/h2-7,19H,8-9,18H2,1H3
InChIKeySPTCVXCMZCOLFM-UHFFFAOYSA-N
XLogP4.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.66
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 81144509
3-iodo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 43230338
N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
CID 105401249
(3-iodo-4-methylphenyl)methylhydrazine
CID 53402763
4-[(3-iodo-4-methylanilino)methyl]benzonitrile
CID 43230322
2-chloro-6-[(3-iodo-4-methylanilino)methyl]phenol
CID 112606492
3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43784979
N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
N-(1H-indol-6-ylmethyl)-3-iodo-4-methylaniline
CID 102909680
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
4-[(3-chloro-4-methylphenyl)methylamino]-2-methylphenol
CID 106817009

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline?
The IUPAC name of 3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline (CID 174826801) is 3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline?
The canonical SMILES for 3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline is Cc1ccc(CNc2ccc(Cl)c(CN)c2)cc1I.
What is the InChIKey of 3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline?
The InChIKey is SPTCVXCMZCOLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClIN2/c1-10-2-3-11(6-15(10)17)9-19-13-4-5-14(16)12(7-13)8-18/h2-7,19H,8-9,18H2,1H3.
What are the key properties of 3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline?
3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline has a molecular weight of 386.66 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline is sourced from PubChem (CID 174826801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).