1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine

C16H18ClNO — CID 139335540

IUPAC1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(N)CC1
InChIInChI=1S/C16H18ClNO/c1-15(5-6-15)12-9-11(3-4-16(18)7-8-16)14(19-2)10-13(12)17/h9-10H,5-8,18H2,1-2H3
InChIKeyJCJSRTMOMPRJBC-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.24
Rot. Bonds2

About 1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine

1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine (PubChem CID 139335540) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine
PubChem CID139335540
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(N)CC1
InChIInChI=1S/C16H18ClNO/c1-15(5-6-15)12-9-11(3-4-16(18)7-8-16)14(19-2)10-13(12)17/h9-10H,5-8,18H2,1-2H3
InChIKeyJCJSRTMOMPRJBC-UHFFFAOYSA-N
XLogP3.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine?
The IUPAC name of 1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine (CID 139335540) is 1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine?
The canonical SMILES for 1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine is COc1cc(Cl)c(C2(C)CC2)cc1C#CC1(N)CC1.
What is the InChIKey of 1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine?
The InChIKey is JCJSRTMOMPRJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-15(5-6-15)12-9-11(3-4-16(18)7-8-16)14(19-2)10-13(12)17/h9-10H,5-8,18H2,1-2H3.
What are the key properties of 1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine?
1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine has a molecular weight of 275.78 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropan-1-amine is sourced from PubChem (CID 139335540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).