N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine

C17H27NO — CID 81364604

IUPACN-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine
SMILESCCCC1CC(N[C@@H](C)c2cccc(C)c2)CCO1
InChIInChI=1S/C17H27NO/c1-4-6-17-12-16(9-10-19-17)18-14(3)15-8-5-7-13(2)11-15/h5,7-8,11,14,16-18H,4,6,9-10,12H2,1-3H3/t14-,16?,17?/m0/s1
InChIKeyITPMBCXVVHXNPO-OOHWJJMZSA-N
MW261.41 g/mol
LogP3.99
Rot. Bonds5

About N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine

N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine (PubChem CID 81364604) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine
PubChem CID81364604
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine
SMILESCCCC1CC(N[C@@H](C)c2cccc(C)c2)CCO1
InChIInChI=1S/C17H27NO/c1-4-6-17-12-16(9-10-19-17)18-14(3)15-8-5-7-13(2)11-15/h5,7-8,11,14,16-18H,4,6,9-10,12H2,1-3H3/t14-,16?,17?/m0/s1
InChIKeyITPMBCXVVHXNPO-OOHWJJMZSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-propyloxan-4-amine
CID 81352507
N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine
CID 81353815
2-ethyl-N-[(1S)-1-(3-fluorophenyl)ethyl]oxan-4-amine
CID 81365028
3-ethyl-N-[(1S)-1-(3-methylphenyl)ethyl]cyclopentan-1-amine
CID 81360857
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-propyloxan-4-amine
CID 81397734
2-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]oxan-4-amine
CID 81347446
N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine
CID 81364403
3-(3-methylphenyl)-N-[(1R)-1-(3-methylphenyl)ethyl]cyclobutan-1-amine
CID 81369233
N-[(4-ethylcyclohexyl)methyl]-1-(3-methylphenyl)ethanamine
CID 55191785
N-[(1S)-1-(3-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81364522
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyloxan-4-amine
CID 81376823
3-(3-fluorophenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]cyclobutan-1-amine
CID 81367093

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine?
The IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine (CID 81364604) is N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine.
What is the SMILES notation for N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine?
The canonical SMILES for N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine is CCCC1CC(N[C@@H](C)c2cccc(C)c2)CCO1.
What is the InChIKey of N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine?
The InChIKey is ITPMBCXVVHXNPO-OOHWJJMZSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-6-17-12-16(9-10-19-17)18-14(3)15-8-5-7-13(2)11-15/h5,7-8,11,14,16-18H,4,6,9-10,12H2,1-3H3/t14-,16?,17?/m0/s1.
What are the key properties of N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine?
N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine has a molecular weight of 261.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methylphenyl)ethyl]-2-propyloxan-4-amine is sourced from PubChem (CID 81364604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).