1-(3,4-dichlorophenyl)hept-5-yn-2-amine

C13H15Cl2N — CID 104805196

IUPAC1-(3,4-dichlorophenyl)hept-5-yn-2-amine
SMILESCC#CCCC(N)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N/c1-2-3-4-5-11(16)8-10-6-7-12(14)13(15)9-10/h6-7,9,11H,4-5,8,16H2,1H3
InChIKeyAMPZSXWRPSMFTJ-UHFFFAOYSA-N
MW256.18 g/mol
LogP3.67
Rot. Bonds4

About 1-(3,4-dichlorophenyl)hept-5-yn-2-amine

1-(3,4-dichlorophenyl)hept-5-yn-2-amine (PubChem CID 104805196) has the molecular formula C13H15Cl2N and a molecular weight of 256.18 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)hept-5-yn-2-amine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)hept-5-yn-2-amine
PubChem CID104805196
Molecular FormulaC13H15Cl2N
Molecular Weight256.18 g/mol
Exact Mass255.06
IUPAC Name1-(3,4-dichlorophenyl)hept-5-yn-2-amine
SMILESCC#CCCC(N)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N/c1-2-3-4-5-11(16)8-10-6-7-12(14)13(15)9-10/h6-7,9,11H,4-5,8,16H2,1H3
InChIKeyAMPZSXWRPSMFTJ-UHFFFAOYSA-N
XLogP3.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-4-ylhept-5-yn-2-amine
CID 104805272
1-(3,4-dichlorophenyl)butan-2-amine;hydrochloride
CID 170888463
1-(3,4-dichlorophenyl)-3-(4-propan-2-ylphenyl)propan-2-amine
CID 63415619
methyl 4-amino-5-(3,4-dichlorophenyl)pentanoate
CID 55152924
1-(4-bromophenyl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 63411923
1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine
CID 104807089
1-(3,4-dichlorophenyl)-3-(2,4,6-trimethylphenyl)propan-2-amine
CID 63415878
1-(3,4-dichlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-amine
CID 114530092
1-(3,4-dichlorophenyl)pentan-3-amine
CID 43370516
methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
CID 68773139
1-(3,4-dichlorophenyl)-3-methylhexan-2-amine
CID 63528315
1-(3-chloro-4-fluorophenyl)pentan-2-amine
CID 103039784

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)hept-5-yn-2-amine?
The IUPAC name of 1-(3,4-dichlorophenyl)hept-5-yn-2-amine (CID 104805196) is 1-(3,4-dichlorophenyl)hept-5-yn-2-amine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)hept-5-yn-2-amine?
The canonical SMILES for 1-(3,4-dichlorophenyl)hept-5-yn-2-amine is CC#CCCC(N)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)hept-5-yn-2-amine?
The InChIKey is AMPZSXWRPSMFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N/c1-2-3-4-5-11(16)8-10-6-7-12(14)13(15)9-10/h6-7,9,11H,4-5,8,16H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)hept-5-yn-2-amine?
1-(3,4-dichlorophenyl)hept-5-yn-2-amine has a molecular weight of 256.18 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)hept-5-yn-2-amine is sourced from PubChem (CID 104805196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).