4-(azocan-1-yl)-2-chloro-5-methylaniline

C14H21ClN2 — CID 113334138

IUPAC4-(azocan-1-yl)-2-chloro-5-methylaniline
SMILESCc1cc(N)c(Cl)cc1N1CCCCCCC1
InChIInChI=1S/C14H21ClN2/c1-11-9-13(16)12(15)10-14(11)17-7-5-3-2-4-6-8-17/h9-10H,2-8,16H2,1H3
InChIKeyHEARTTRYRYKWER-UHFFFAOYSA-N
MW252.79 g/mol
LogP4.00
Rot. Bonds1

About 4-(azocan-1-yl)-2-chloro-5-methylaniline

4-(azocan-1-yl)-2-chloro-5-methylaniline (PubChem CID 113334138) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 4-(azocan-1-yl)-2-chloro-5-methylaniline.

Molecular Properties

Compound Name4-(azocan-1-yl)-2-chloro-5-methylaniline
PubChem CID113334138
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name4-(azocan-1-yl)-2-chloro-5-methylaniline
SMILESCc1cc(N)c(Cl)cc1N1CCCCCCC1
InChIInChI=1S/C14H21ClN2/c1-11-9-13(16)12(15)10-14(11)17-7-5-3-2-4-6-8-17/h9-10H,2-8,16H2,1H3
InChIKeyHEARTTRYRYKWER-UHFFFAOYSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-4-pyrrolidin-1-ylaniline
CID 30029920
2-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methylaniline
CID 113334206
4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline
CID 115554840
4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione
CID 113334383
1-(4-amino-5-chloro-2-methylphenyl)-3-methylpyrrolidin-3-ol
CID 103355186
1-(4-amino-5-chloro-2-methylphenyl)-3-methylpiperidin-4-ol
CID 114677683
2-chloro-3,6-dimethyl-4-piperidin-1-ylaniline
CID 91672020
N-(2-amino-4-methyl-5-piperidin-1-ylphenyl)-2,4-dichlorobenzamide
CID 91684113
2-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)-5-methylaniline
CID 102955583
2-(azepan-1-yl)-5-fluoro-4-methylaniline
CID 103589726
2-chloro-4,5-dimethylaniline
CID 53416768
2-(azepan-1-yl)-4-chloroaniline
CID 79688976

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-yl)-2-chloro-5-methylaniline?
The IUPAC name of 4-(azocan-1-yl)-2-chloro-5-methylaniline (CID 113334138) is 4-(azocan-1-yl)-2-chloro-5-methylaniline.
What is the SMILES notation for 4-(azocan-1-yl)-2-chloro-5-methylaniline?
The canonical SMILES for 4-(azocan-1-yl)-2-chloro-5-methylaniline is Cc1cc(N)c(Cl)cc1N1CCCCCCC1.
What is the InChIKey of 4-(azocan-1-yl)-2-chloro-5-methylaniline?
The InChIKey is HEARTTRYRYKWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-11-9-13(16)12(15)10-14(11)17-7-5-3-2-4-6-8-17/h9-10H,2-8,16H2,1H3.
What are the key properties of 4-(azocan-1-yl)-2-chloro-5-methylaniline?
4-(azocan-1-yl)-2-chloro-5-methylaniline has a molecular weight of 252.79 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-yl)-2-chloro-5-methylaniline is sourced from PubChem (CID 113334138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).