(2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine

C17H29NO — CID 2182699

IUPAC(2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine
SMILESCC[C@@H](C)c1ccc(OCCCN[C@@H](C)CC)cc1
InChIInChI=1S/C17H29NO/c1-5-14(3)16-8-10-17(11-9-16)19-13-7-12-18-15(4)6-2/h8-11,14-15,18H,5-7,12-13H2,1-4H3/t14-,15+/m1/s1
InChIKeyLJACMFNQOUMSSE-CABCVRRESA-N
MW263.43 g/mol
LogP4.36
Rot. Bonds9

About (2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine

(2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine (PubChem CID 2182699) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is (2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine
PubChem CID2182699
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Name(2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine
SMILESCC[C@@H](C)c1ccc(OCCCN[C@@H](C)CC)cc1
InChIInChI=1S/C17H29NO/c1-5-14(3)16-8-10-17(11-9-16)19-13-7-12-18-15(4)6-2/h8-11,14-15,18H,5-7,12-13H2,1-4H3/t14-,15+/m1/s1
InChIKeyLJACMFNQOUMSSE-CABCVRRESA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.36
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

2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine
CID 2183457
N-[2-(4-ethylphenoxy)ethyl]butan-2-amine
CID 54802109
5-(4-butan-2-ylphenoxy)-N-ethylpentan-1-amine
CID 107668328
N-[2-(4-propylphenoxy)ethyl]butan-2-amine
CID 62584206
N-[2-(4-phenoxyphenoxy)ethyl]butan-2-amine
CID 63504622
2-(4-butan-2-ylphenoxy)-N-(cyclopropylmethyl)ethanamine
CID 107668609
6-(4-butan-2-ylphenoxy)hexan-3-amine
CID 107664234
2-(4-butan-2-ylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 107668554
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
3-[4-[(2R)-butan-2-yl]phenoxy]propyl-butylazanium
CID 2298384

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine?
The IUPAC name of (2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine (CID 2182699) is (2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine?
The canonical SMILES for (2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine is CC[C@@H](C)c1ccc(OCCCN[C@@H](C)CC)cc1.
What is the InChIKey of (2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine?
The InChIKey is LJACMFNQOUMSSE-CABCVRRESA-N. The full InChI is InChI=1S/C17H29NO/c1-5-14(3)16-8-10-17(11-9-16)19-13-7-12-18-15(4)6-2/h8-11,14-15,18H,5-7,12-13H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine?
(2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine has a molecular weight of 263.43 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine is sourced from PubChem (CID 2182699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).