4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine

C17H27ClN2O — CID 97113639

IUPAC4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine
SMILESC[C@@H](Cc1ccc(Cl)cc1)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C17H27ClN2O/c1-14(12-15-4-6-16(18)7-5-15)19-13-17(20(2)3)8-10-21-11-9-17/h4-7,14,19H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyCIPLPEVSPUTTPN-AWEZNQCLSA-N
MW310.87 g/mol
LogP2.97
Rot. Bonds6

About 4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine

4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine (PubChem CID 97113639) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine.

Molecular Properties

Compound Name4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine
PubChem CID97113639
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine
SMILESC[C@@H](Cc1ccc(Cl)cc1)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C17H27ClN2O/c1-14(12-15-4-6-16(18)7-5-15)19-13-17(20(2)3)8-10-21-11-9-17/h4-7,14,19H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyCIPLPEVSPUTTPN-AWEZNQCLSA-N
XLogP2.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine?
The IUPAC name of 4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine (CID 97113639) is 4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine.
What is the SMILES notation for 4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine?
The canonical SMILES for 4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine is C[C@@H](Cc1ccc(Cl)cc1)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine?
The InChIKey is CIPLPEVSPUTTPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-14(12-15-4-6-16(18)7-5-15)19-13-17(20(2)3)8-10-21-11-9-17/h4-7,14,19H,8-13H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine?
4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine has a molecular weight of 310.87 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]methyl]-N,N-dimethyloxan-4-amine is sourced from PubChem (CID 97113639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).