N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine

C17H27NO — CID 125437104

IUPACN-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine
SMILESCOC(C)(C)C[C@H](C)NC1(c2ccc(C)cc2)CC1
InChIInChI=1S/C17H27NO/c1-13-6-8-15(9-7-13)17(10-11-17)18-14(2)12-16(3,4)19-5/h6-9,14,18H,10-12H2,1-5H3/t14-/m0/s1
InChIKeyNBAFLWCIUVQBSP-AWEZNQCLSA-N
MW261.41 g/mol
LogP3.78
Rot. Bonds6

About N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine

N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine (PubChem CID 125437104) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine.

Molecular Properties

Compound NameN-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine
PubChem CID125437104
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine
SMILESCOC(C)(C)C[C@H](C)NC1(c2ccc(C)cc2)CC1
InChIInChI=1S/C17H27NO/c1-13-6-8-15(9-7-13)17(10-11-17)18-14(2)12-16(3,4)19-5/h6-9,14,18H,10-12H2,1-5H3/t14-/m0/s1
InChIKeyNBAFLWCIUVQBSP-AWEZNQCLSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine?
The IUPAC name of N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine (CID 125437104) is N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine.
What is the SMILES notation for N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine?
The canonical SMILES for N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine is COC(C)(C)C[C@H](C)NC1(c2ccc(C)cc2)CC1.
What is the InChIKey of N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine?
The InChIKey is NBAFLWCIUVQBSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NO/c1-13-6-8-15(9-7-13)17(10-11-17)18-14(2)12-16(3,4)19-5/h6-9,14,18H,10-12H2,1-5H3/t14-/m0/s1.
What are the key properties of N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine?
N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methoxy-4-methylpentan-2-yl]-1-(4-methylphenyl)cyclopropan-1-amine is sourced from PubChem (CID 125437104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).