2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline

C17H27ClN2O — CID 81144926

IUPAC2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(C)CCOCC2CC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-3-8-19-12-15-6-7-17(16(18)11-15)20(2)9-10-21-13-14-4-5-14/h6-7,11,14,19H,3-5,8-10,12-13H2,1-2H3
InChIKeyPMOOPCHFUNFJBG-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.70
Rot. Bonds10

About 2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline

2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline (PubChem CID 81144926) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline
PubChem CID81144926
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(C)CCOCC2CC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-3-8-19-12-15-6-7-17(16(18)11-15)20(2)9-10-21-13-14-4-5-14/h6-7,11,14,19H,3-5,8-10,12-13H2,1-2H3
InChIKeyPMOOPCHFUNFJBG-UHFFFAOYSA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[2-chloro-N-methyl-4-(propylaminomethyl)anilino]-N-methylpropanamide
CID 106916783
N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 103581710
N-[(4-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 103653224
2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
CID 81147195
2-chloro-N-ethyl-N-propyl-4-(propylaminomethyl)aniline
CID 81148770
N-butyl-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81149132
2-chloro-N-(cyclopropylmethyl)-N-ethyl-4-[(2-methoxyethylamino)methyl]aniline
CID 81149933
(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid
CID 81151186
3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol
CID 102864703
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 81147210
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline
CID 63711399

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline?
The IUPAC name of 2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline (CID 81144926) is 2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline.
What is the SMILES notation for 2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline?
The canonical SMILES for 2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline is CCCNCc1ccc(N(C)CCOCC2CC2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline?
The InChIKey is PMOOPCHFUNFJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-3-8-19-12-15-6-7-17(16(18)11-15)20(2)9-10-21-13-14-4-5-14/h6-7,11,14,19H,3-5,8-10,12-13H2,1-2H3.
What are the key properties of 2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline?
2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline has a molecular weight of 310.87 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline is sourced from PubChem (CID 81144926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).