4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine

C16H14ClNO — CID 162491628

IUPAC4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine
SMILESCC(N)C#Cc1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H14ClNO/c1-12(18)7-8-13-9-10-16(15(17)11-13)19-14-5-3-2-4-6-14/h2-6,9-12H,18H2,1H3
InChIKeyDYCJFVALQHLPDR-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.83
Rot. Bonds2

About 4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine

4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine (PubChem CID 162491628) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine
PubChem CID162491628
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine
SMILESCC(N)C#Cc1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H14ClNO/c1-12(18)7-8-13-9-10-16(15(17)11-13)19-14-5-3-2-4-6-14/h2-6,9-12H,18H2,1H3
InChIKeyDYCJFVALQHLPDR-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol
CID 58626146
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CID 155299130
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
azane;1-chloro-2-phenoxybenzene
CID 68980819
1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol
CID 69484949
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-chloro-4-phenoxybenzenecarbothioamide
CID 63087310
1-(3-chloro-4-naphthalen-2-yloxyphenyl)ethanamine
CID 63532726
(3-chloro-4-phenoxyphenyl)boronic acid
CID 131676875
4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine
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CID 26189720

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine?
The IUPAC name of 4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine (CID 162491628) is 4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine.
What is the SMILES notation for 4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine?
The canonical SMILES for 4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine is CC(N)C#Cc1ccc(Oc2ccccc2)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine?
The InChIKey is DYCJFVALQHLPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-12(18)7-8-13-9-10-16(15(17)11-13)19-14-5-3-2-4-6-14/h2-6,9-12H,18H2,1H3.
What are the key properties of 4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine?
4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine has a molecular weight of 271.75 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine is sourced from PubChem (CID 162491628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).