4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline

C10H12Cl2N2 — CID 130729519

IUPAC4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline
SMILESNc1ccc([C@@H](N)C2CC2)c(Cl)c1Cl
InChIInChI=1S/C10H12Cl2N2/c11-8-6(10(14)5-1-2-5)3-4-7(13)9(8)12/h3-5,10H,1-2,13-14H2/t10-/m0/s1
InChIKeyHQSZTOQYWUVRDM-JTQLQIEISA-N
MW231.13 g/mol
LogP2.99
Rot. Bonds2

About 4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline

4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline (PubChem CID 130729519) has the molecular formula C10H12Cl2N2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline.

Molecular Properties

Compound Name4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline
PubChem CID130729519
Molecular FormulaC10H12Cl2N2
Molecular Weight231.13 g/mol
Exact Mass230.04
IUPAC Name4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline
SMILESNc1ccc([C@@H](N)C2CC2)c(Cl)c1Cl
InChIInChI=1S/C10H12Cl2N2/c11-8-6(10(14)5-1-2-5)3-4-7(13)9(8)12/h3-5,10H,1-2,13-14H2/t10-/m0/s1
InChIKeyHQSZTOQYWUVRDM-JTQLQIEISA-N
XLogP2.99
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[amino(cyclopropyl)methyl]-5-chloroaniline
CID 55270347
2-[(S)-amino(cyclopentyl)methyl]-4-chloroaniline
CID 171233850
2-[(R)-amino(cyclopentyl)methyl]-4-chloroaniline
CID 171214222
2-[(S)-amino(cyclopropyl)methyl]aniline
CID 130654214
cyclopropyl-(2,3-dichlorophenyl)methanamine
CID 62789310
(R)-cyclopropyl-(2,4-dichlorophenyl)methanamine;hydrochloride
CID 171212549
4-[amino(cyclopropyl)methyl]-3-chloroaniline
CID 55268901
2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride
CID 171244368
2-[amino(cyclopropyl)methyl]-4-methylaniline
CID 55282362
(R)-(2-bromo-5-chlorophenyl)-cyclopropylmethanamine
CID 97290672
(2-chloro-4-methylphenyl)-cyclopropylmethanamine
CID 55268482
(S)-(4-bromo-2-chlorophenyl)-cyclopropylmethanamine
CID 130618338

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline?
The IUPAC name of 4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline (CID 130729519) is 4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline.
What is the SMILES notation for 4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline?
The canonical SMILES for 4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline is Nc1ccc([C@@H](N)C2CC2)c(Cl)c1Cl.
What is the InChIKey of 4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline?
The InChIKey is HQSZTOQYWUVRDM-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12Cl2N2/c11-8-6(10(14)5-1-2-5)3-4-7(13)9(8)12/h3-5,10H,1-2,13-14H2/t10-/m0/s1.
What are the key properties of 4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline?
4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline has a molecular weight of 231.13 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(cyclopropyl)methyl]-2,3-dichloroaniline is sourced from PubChem (CID 130729519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).