(1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine

C11H17ClN2O — CID 66517949

IUPAC(1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc(OCCCCl)cc1
InChIInChI=1S/C11H17ClN2O/c12-6-1-7-15-10-4-2-9(3-5-10)11(14)8-13/h2-5,11H,1,6-8,13-14H2/t11-/m1/s1
InChIKeyYOERVUMORAMSAW-LLVKDONJSA-N
MW228.72 g/mol
LogP1.65
Rot. Bonds6

About (1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine

(1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine (PubChem CID 66517949) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is (1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine
PubChem CID66517949
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name(1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc(OCCCCl)cc1
InChIInChI=1S/C11H17ClN2O/c12-6-1-7-15-10-4-2-9(3-5-10)11(14)8-13/h2-5,11H,1,6-8,13-14H2/t11-/m1/s1
InChIKeyYOERVUMORAMSAW-LLVKDONJSA-N
XLogP1.65
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 66516534
1,4-bis(3-chloropropoxy)benzene
CID 20523958
1-(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 70626122
[4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine
CID 100964833
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diamine
CID 77130956
1-(4-propoxyphenyl)pentan-1-amine
CID 79016312
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1-[4-(3-ethoxypropoxy)phenyl]propan-1-amine
CID 65175902
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
1-(4-butoxyphenyl)-4-methylpentan-1-amine
CID 105127236
2-butoxy-1-(4-propoxyphenyl)ethanamine
CID 43267600

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of (1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine (CID 66517949) is (1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for (1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine is NC[C@@H](N)c1ccc(OCCCCl)cc1.
What is the InChIKey of (1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine?
The InChIKey is YOERVUMORAMSAW-LLVKDONJSA-N. The full InChI is InChI=1S/C11H17ClN2O/c12-6-1-7-15-10-4-2-9(3-5-10)11(14)8-13/h2-5,11H,1,6-8,13-14H2/t11-/m1/s1.
What are the key properties of (1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine?
(1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine has a molecular weight of 228.72 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 66517949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).