4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline

C18H27ClN2 — CID 114851666

IUPAC4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(Cl)ccc1N(CC1CC1)CC1CC1
InChIInChI=1S/C18H27ClN2/c1-2-9-20-11-16-10-17(19)7-8-18(16)21(12-14-3-4-14)13-15-5-6-15/h7-8,10,14-15,20H,2-6,9,11-13H2,1H3
InChIKeyLKVUOTUSCBVIOS-UHFFFAOYSA-N
MW306.88 g/mol
LogP4.47
Rot. Bonds9

About 4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline

4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline (PubChem CID 114851666) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline.

Molecular Properties

Compound Name4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline
PubChem CID114851666
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(Cl)ccc1N(CC1CC1)CC1CC1
InChIInChI=1S/C18H27ClN2/c1-2-9-20-11-16-10-17(19)7-8-18(16)21(12-14-3-4-14)13-15-5-6-15/h7-8,10,14-15,20H,2-6,9,11-13H2,1H3
InChIKeyLKVUOTUSCBVIOS-UHFFFAOYSA-N
XLogP4.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(cyclopropylmethyl)-N-propyl-2-(propylaminomethyl)aniline
CID 114849138
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-(propylaminomethyl)aniline
CID 114851509
4-chloro-N-cyclohexyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847451
N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995199
4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 114849913
4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline
CID 114851544
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]ethanol
CID 114848634
4-chloro-2-(ethylaminomethyl)-N,N-dipropylaniline
CID 114847374
4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114853665
5-chloro-N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847949
N'-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 114850409
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,N-dimethylacetamide
CID 114848185

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline?
The IUPAC name of 4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline (CID 114851666) is 4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline.
What is the SMILES notation for 4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline?
The canonical SMILES for 4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline is CCCNCc1cc(Cl)ccc1N(CC1CC1)CC1CC1.
What is the InChIKey of 4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline?
The InChIKey is LKVUOTUSCBVIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-2-9-20-11-16-10-17(19)7-8-18(16)21(12-14-3-4-14)13-15-5-6-15/h7-8,10,14-15,20H,2-6,9,11-13H2,1H3.
What are the key properties of 4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline?
4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline has a molecular weight of 306.88 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline is sourced from PubChem (CID 114851666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).