4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline

C14H21ClN2 — CID 79582315

IUPAC4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline
SMILESCCCN(Cc1cc(Cl)ccc1N)CC1CC1
InChIInChI=1S/C14H21ClN2/c1-2-7-17(9-11-3-4-11)10-12-8-13(15)5-6-14(12)16/h5-6,8,11H,2-4,7,9-10,16H2,1H3
InChIKeyWCCSOMULJAYMDF-UHFFFAOYSA-N
MW252.79 g/mol
LogP3.54
Rot. Bonds6

About 4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline

4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline (PubChem CID 79582315) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline
PubChem CID79582315
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline
SMILESCCCN(Cc1cc(Cl)ccc1N)CC1CC1
InChIInChI=1S/C14H21ClN2/c1-2-7-17(9-11-3-4-11)10-12-8-13(15)5-6-14(12)16/h5-6,8,11H,2-4,7,9-10,16H2,1H3
InChIKeyWCCSOMULJAYMDF-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.54
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

5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline
CID 79712980
2-[[cyclobutylmethyl(propyl)amino]methyl]aniline
CID 65460357
2-[[cyclohexylmethyl(propyl)amino]methyl]aniline
CID 43459942
6-chloro-3-[[cyclopropylmethyl(propyl)amino]methyl]chromen-4-one
CID 3819645
N-[(2,5-dichlorophenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106640868
4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
CID 106625458
N-(cyclopropylmethyl)-N-[(3,4-difluorophenyl)methyl]propan-1-amine
CID 78820869
N-[[5-(aminomethyl)furan-2-yl]methyl]-N-(cyclopropylmethyl)propan-1-amine
CID 62430054
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 79582408
3-[[cyclopropylmethyl(propyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458515
N-[[3-[[cyclopropylmethyl(propyl)amino]methyl]-4-fluorophenyl]methyl]cyclopropanamine
CID 107454527
4-chloro-2-[(dipropylamino)methyl]phenol
CID 82977690

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline?
The IUPAC name of 4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline (CID 79582315) is 4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline.
What is the SMILES notation for 4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline?
The canonical SMILES for 4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline is CCCN(Cc1cc(Cl)ccc1N)CC1CC1.
What is the InChIKey of 4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline?
The InChIKey is WCCSOMULJAYMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-2-7-17(9-11-3-4-11)10-12-8-13(15)5-6-14(12)16/h5-6,8,11H,2-4,7,9-10,16H2,1H3.
What are the key properties of 4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline?
4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline has a molecular weight of 252.79 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline is sourced from PubChem (CID 79582315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).