(2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine

C17H29NO — CID 2262235

IUPAC(2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine
SMILESCCCCN[C@H](C)CC[C@H](C)Oc1ccccc1C
InChIInChI=1S/C17H29NO/c1-5-6-13-18-15(3)11-12-16(4)19-17-10-8-7-9-14(17)2/h7-10,15-16,18H,5-6,11-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyHZERXGCDHSVEFF-CVEARBPZSA-N
MW263.42 g/mol
LogP4.32
Rot. Bonds9

About (2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine

(2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine (PubChem CID 2262235) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is (2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine.

Molecular Properties

Compound Name(2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine
PubChem CID2262235
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name(2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine
SMILESCCCCN[C@H](C)CC[C@H](C)Oc1ccccc1C
InChIInChI=1S/C17H29NO/c1-5-6-13-18-15(3)11-12-16(4)19-17-10-8-7-9-14(17)2/h7-10,15-16,18H,5-6,11-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyHZERXGCDHSVEFF-CVEARBPZSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-4-(2-methylphenoxy)pentan-1-amine
CID 55076647
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
1-[(2S,5S)-5-(2-methylphenoxy)hexan-2-yl]piperidine
CID 7460526
4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine
CID 64707882
2-(2-methylphenoxy)-N-propan-2-ylpentan-1-amine
CID 83045581
(2S)-N-butyl-2-(2-methylphenoxy)butanamide
CID 30398295
2-(2-methylphenoxy)propylhydrazine
CID 82280822
N-[1-(2-methylphenyl)ethyl]pentan-1-amine
CID 43177677
N-[2-(2-methylphenoxy)propyl]-4-propoxyaniline
CID 54799019
N-butan-2-yl-2-(2-methylphenoxy)butan-1-amine
CID 46736333
1-(2-methylphenoxy)butylphosphane
CID 175049476
4-(2-methylphenoxy)pentan-2-amine
CID 64707496

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine?
The IUPAC name of (2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine (CID 2262235) is (2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine.
What is the SMILES notation for (2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine?
The canonical SMILES for (2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine is CCCCN[C@H](C)CC[C@H](C)Oc1ccccc1C.
What is the InChIKey of (2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine?
The InChIKey is HZERXGCDHSVEFF-CVEARBPZSA-N. The full InChI is InChI=1S/C17H29NO/c1-5-6-13-18-15(3)11-12-16(4)19-17-10-8-7-9-14(17)2/h7-10,15-16,18H,5-6,11-13H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of (2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine?
(2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine has a molecular weight of 263.42 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-butyl-5-(2-methylphenoxy)hexan-2-amine is sourced from PubChem (CID 2262235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).