N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine

C12H18ClNO — CID 2237737

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C12H18ClNO/c1-12(2,3)14-8-9-5-6-11(15-4)10(13)7-9/h5-7,14H,8H2,1-4H3
InChIKeyPCBPDEHTFUGNNP-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.24
Rot. Bonds3

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 2237737) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID2237737
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C12H18ClNO/c1-12(2,3)14-8-9-5-6-11(15-4)10(13)7-9/h5-7,14H,8H2,1-4H3
InChIKeyPCBPDEHTFUGNNP-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine (CID 2237737) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine is COc1ccc(CNC(C)(C)C)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is PCBPDEHTFUGNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-12(2,3)14-8-9-5-6-11(15-4)10(13)7-9/h5-7,14H,8H2,1-4H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 227.73 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 2237737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).