3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline

C18H23ClN2 — CID 106864207

IUPAC3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCc1ccc(CN(Cc2cccc(N)c2)C(C)C)c(Cl)c1
InChIInChI=1S/C18H23ClN2/c1-13(2)21(11-15-5-4-6-17(20)10-15)12-16-8-7-14(3)9-18(16)19/h4-10,13H,11-12,20H2,1-3H3
InChIKeyZIRARBKHUJUECJ-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.64
Rot. Bonds5

About 3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline

3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline (PubChem CID 106864207) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline
PubChem CID106864207
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCc1ccc(CN(Cc2cccc(N)c2)C(C)C)c(Cl)c1
InChIInChI=1S/C18H23ClN2/c1-13(2)21(11-15-5-4-6-17(20)10-15)12-16-8-7-14(3)9-18(16)19/h4-10,13H,11-12,20H2,1-3H3
InChIKeyZIRARBKHUJUECJ-UHFFFAOYSA-N
XLogP4.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 65317778
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460270
3-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 102881505
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384051
N'-[(3-aminophenyl)methyl]-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 43460249
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide
CID 106863520
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732
2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460476
3-[[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 115982039
3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 106864224
3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline
CID 81105778

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline?
The IUPAC name of 3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline (CID 106864207) is 3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline is Cc1ccc(CN(Cc2cccc(N)c2)C(C)C)c(Cl)c1.
What is the InChIKey of 3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline?
The InChIKey is ZIRARBKHUJUECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-13(2)21(11-15-5-4-6-17(20)10-15)12-16-8-7-14(3)9-18(16)19/h4-10,13H,11-12,20H2,1-3H3.
What are the key properties of 3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline?
3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline has a molecular weight of 302.85 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 106864207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).