4-(3-chloro-4-nonoxyphenyl)butan-2-amine

C19H32ClNO — CID 83951315

IUPAC4-(3-chloro-4-nonoxyphenyl)butan-2-amine
SMILESCCCCCCCCCOc1ccc(CCC(C)N)cc1Cl
InChIInChI=1S/C19H32ClNO/c1-3-4-5-6-7-8-9-14-22-19-13-12-17(15-18(19)20)11-10-16(2)21/h12-13,15-16H,3-11,14,21H2,1-2H3
InChIKeyZGMBGXJNWYDFDH-UHFFFAOYSA-N
MW325.92 g/mol
LogP5.75
Rot. Bonds12

About 4-(3-chloro-4-nonoxyphenyl)butan-2-amine

4-(3-chloro-4-nonoxyphenyl)butan-2-amine (PubChem CID 83951315) has the molecular formula C19H32ClNO and a molecular weight of 325.92 g/mol. Its IUPAC name is 4-(3-chloro-4-nonoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-nonoxyphenyl)butan-2-amine
PubChem CID83951315
Molecular FormulaC19H32ClNO
Molecular Weight325.92 g/mol
Exact Mass325.22
IUPAC Name4-(3-chloro-4-nonoxyphenyl)butan-2-amine
SMILESCCCCCCCCCOc1ccc(CCC(C)N)cc1Cl
InChIInChI=1S/C19H32ClNO/c1-3-4-5-6-7-8-9-14-22-19-13-12-17(15-18(19)20)11-10-16(2)21/h12-13,15-16H,3-11,14,21H2,1-2H3
InChIKeyZGMBGXJNWYDFDH-UHFFFAOYSA-N
XLogP5.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.92
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-propoxyphenyl)butan-2-amine
CID 83952879
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
1-[3-chloro-4-(3-ethoxypropoxy)phenyl]propan-2-amine
CID 65180611
3-chloro-4-nonoxyaniline
CID 43129005
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63485646
1-(3-ethoxy-4-hexoxyphenyl)propan-2-amine
CID 60906663

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-nonoxyphenyl)butan-2-amine?
The IUPAC name of 4-(3-chloro-4-nonoxyphenyl)butan-2-amine (CID 83951315) is 4-(3-chloro-4-nonoxyphenyl)butan-2-amine.
What is the SMILES notation for 4-(3-chloro-4-nonoxyphenyl)butan-2-amine?
The canonical SMILES for 4-(3-chloro-4-nonoxyphenyl)butan-2-amine is CCCCCCCCCOc1ccc(CCC(C)N)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-nonoxyphenyl)butan-2-amine?
The InChIKey is ZGMBGXJNWYDFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClNO/c1-3-4-5-6-7-8-9-14-22-19-13-12-17(15-18(19)20)11-10-16(2)21/h12-13,15-16H,3-11,14,21H2,1-2H3.
What are the key properties of 4-(3-chloro-4-nonoxyphenyl)butan-2-amine?
4-(3-chloro-4-nonoxyphenyl)butan-2-amine has a molecular weight of 325.92 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-nonoxyphenyl)butan-2-amine is sourced from PubChem (CID 83951315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).