N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline

C18H22ClNO — CID 54799488

IUPACN-[3-(2-chlorophenyl)propyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCCCc2ccccc2Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-2-14-21-17-11-9-16(10-12-17)20-13-5-7-15-6-3-4-8-18(15)19/h3-4,6,8-12,20H,2,5,7,13-14H2,1H3
InChIKeyOXBQWJRQGUPAOW-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.17
Rot. Bonds8

About N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline

N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline (PubChem CID 54799488) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)propyl]-4-propoxyaniline
PubChem CID54799488
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[3-(2-chlorophenyl)propyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCCCc2ccccc2Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-2-14-21-17-11-9-16(10-12-17)20-13-5-7-15-6-3-4-8-18(15)19/h3-4,6,8-12,20H,2,5,7,13-14H2,1H3
InChIKeyOXBQWJRQGUPAOW-UHFFFAOYSA-N
XLogP5.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline
CID 54801149
N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine
CID 54808219
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
N-[2-(2-chlorophenoxy)ethyl]-4-propoxyaniline
CID 54798999
3-(2-chlorophenyl)-N-(4-propoxyphenyl)propanamide
CID 17179035
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
4-butoxy-N-butylaniline
CID 15112153
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
N-(4-butoxyphenyl)-3-(2-chlorophenyl)propanamide
CID 17179033
1-chloro-2-(3-phenoxypropyl)benzene
CID 174487660
N-[3-(2-chlorophenyl)propyl]-2-(2-phenoxyethoxy)aniline
CID 54801396

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline?
The IUPAC name of N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline (CID 54799488) is N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline.
What is the SMILES notation for N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline?
The canonical SMILES for N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline is CCCOc1ccc(NCCCc2ccccc2Cl)cc1.
What is the InChIKey of N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline?
The InChIKey is OXBQWJRQGUPAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-2-14-21-17-11-9-16(10-12-17)20-13-5-7-15-6-3-4-8-18(15)19/h3-4,6,8-12,20H,2,5,7,13-14H2,1H3.
What are the key properties of N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline?
N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline has a molecular weight of 303.83 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline is sourced from PubChem (CID 54799488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).