3-chloro-N-heptyl-4-methoxyaniline

C14H22ClNO — CID 43129175

IUPAC3-chloro-N-heptyl-4-methoxyaniline
SMILESCCCCCCCNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H22ClNO/c1-3-4-5-6-7-10-16-12-8-9-14(17-2)13(15)11-12/h8-9,11,16H,3-7,10H2,1-2H3
InChIKeySQXJOAKDTMJMCF-UHFFFAOYSA-N
MW255.79 g/mol
LogP4.73
Rot. Bonds8

About 3-chloro-N-heptyl-4-methoxyaniline

3-chloro-N-heptyl-4-methoxyaniline (PubChem CID 43129175) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-chloro-N-heptyl-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-N-heptyl-4-methoxyaniline
PubChem CID43129175
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name3-chloro-N-heptyl-4-methoxyaniline
SMILESCCCCCCCNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H22ClNO/c1-3-4-5-6-7-10-16-12-8-9-14(17-2)13(15)11-12/h8-9,11,16H,3-7,10H2,1-2H3
InChIKeySQXJOAKDTMJMCF-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 54.73
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-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine
CID 54806879
N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine
CID 19855895
3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
3-chloro-N-decyl-4-fluoroaniline
CID 83108687
4-ethoxy-3-methoxy-N-pentylaniline
CID 43229052
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
3-chloro-4-methoxy-N-nonan-2-ylaniline
CID 43129722
N-(3-chloro-4-methoxyphenyl)-5-(pentylamino)pyridine-3-carboxamide
CID 109240171
5-(butylamino)-N-(3-chloro-4-methoxyphenyl)pyridine-2-carboxamide
CID 109180935

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-heptyl-4-methoxyaniline?
The IUPAC name of 3-chloro-N-heptyl-4-methoxyaniline (CID 43129175) is 3-chloro-N-heptyl-4-methoxyaniline.
What is the SMILES notation for 3-chloro-N-heptyl-4-methoxyaniline?
The canonical SMILES for 3-chloro-N-heptyl-4-methoxyaniline is CCCCCCCNc1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-chloro-N-heptyl-4-methoxyaniline?
The InChIKey is SQXJOAKDTMJMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-3-4-5-6-7-10-16-12-8-9-14(17-2)13(15)11-12/h8-9,11,16H,3-7,10H2,1-2H3.
What are the key properties of 3-chloro-N-heptyl-4-methoxyaniline?
3-chloro-N-heptyl-4-methoxyaniline has a molecular weight of 255.79 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-heptyl-4-methoxyaniline is sourced from PubChem (CID 43129175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).