3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline

C15H25ClN2 — CID 114064614

IUPAC3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(CC)C(C)C)cc1Cl
InChIInChI=1S/C15H25ClN2/c1-5-9-17-11-13-7-8-14(10-15(13)16)18(6-2)12(3)4/h7-8,10,12,17H,5-6,9,11H2,1-4H3
InChIKeyZHCGYELGEMLCKE-UHFFFAOYSA-N
MW268.83 g/mol
LogP4.07
Rot. Bonds7

About 3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline

3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline (PubChem CID 114064614) has the molecular formula C15H25ClN2 and a molecular weight of 268.83 g/mol. Its IUPAC name is 3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline
PubChem CID114064614
Molecular FormulaC15H25ClN2
Molecular Weight268.83 g/mol
Exact Mass268.17
IUPAC Name3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(CC)C(C)C)cc1Cl
InChIInChI=1S/C15H25ClN2/c1-5-9-17-11-13-7-8-14(10-15(13)16)18(6-2)12(3)4/h7-8,10,12,17H,5-6,9,11H2,1-4H3
InChIKeyZHCGYELGEMLCKE-UHFFFAOYSA-N
XLogP4.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-methyl-N-propan-2-yl-4-(propylaminomethyl)aniline
CID 62134332
4-(aminomethyl)-3-chloro-N-ethyl-N-propan-2-ylaniline
CID 62946685
2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 114064478
3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091188
2-[2-chloro-N-propan-2-yl-4-(propylaminomethyl)anilino]ethanol
CID 81148491
N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
CID 105350036
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
N-ethyl-N-propan-2-yl-5-(propylaminomethyl)pyrimidin-4-amine
CID 114215953
N-ethyl-3-methyl-N-phenyl-4-(propylaminomethyl)aniline
CID 63551327
N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864012
N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395768
N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360597

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline?
The IUPAC name of 3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline (CID 114064614) is 3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline.
What is the SMILES notation for 3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline?
The canonical SMILES for 3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline is CCCNCc1ccc(N(CC)C(C)C)cc1Cl.
What is the InChIKey of 3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline?
The InChIKey is ZHCGYELGEMLCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2/c1-5-9-17-11-13-7-8-14(10-15(13)16)18(6-2)12(3)4/h7-8,10,12,17H,5-6,9,11H2,1-4H3.
What are the key properties of 3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline?
3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline has a molecular weight of 268.83 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline is sourced from PubChem (CID 114064614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).