N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine

C17H29NO2 — CID 2183457

IUPACN-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine
SMILESCCCOc1ccc(OCCCCN[C@@H](C)CC)cc1
InChIInChI=1S/C17H29NO2/c1-4-13-19-16-8-10-17(11-9-16)20-14-7-6-12-18-15(3)5-2/h8-11,15,18H,4-7,12-14H2,1-3H3/t15-/m0/s1
InChIKeyOTFVPWWHBOFPAS-HNNXBMFYSA-N
MW279.42 g/mol
LogP4.02
Rot. Bonds11

About N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine

N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine (PubChem CID 2183457) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine
PubChem CID2183457
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine
SMILESCCCOc1ccc(OCCCCN[C@@H](C)CC)cc1
InChIInChI=1S/C17H29NO2/c1-4-13-19-16-8-10-17(11-9-16)20-14-7-6-12-18-15(3)5-2/h8-11,15,18H,4-7,12-14H2,1-3H3/t15-/m0/s1
InChIKeyOTFVPWWHBOFPAS-HNNXBMFYSA-N
XLogP4.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine
CID 2182699
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492
N-[2-(4-propylphenoxy)ethyl]butan-2-amine
CID 62584206
N-[2-(4-ethylphenoxy)ethyl]butan-2-amine
CID 54802109
5-methoxy-N-[1-(4-propoxyphenyl)ethyl]pentan-1-amine
CID 103779924
N-butan-2-yl-4-propoxyaniline
CID 21311789
N-[2-(4-phenoxyphenoxy)ethyl]butan-2-amine
CID 63504622
2-(butan-2-ylamino)-2-(4-propoxyphenyl)ethanol
CID 62496976
2-(butan-2-ylamino)-1-(4-propoxyphenyl)propan-1-ol
CID 82314100
N-[(2R)-butan-2-yl]-4-(2-propan-2-yloxyphenoxy)butan-1-amine
CID 2183255
2-methyl-N-[3-(4-propoxyphenoxy)propyl]propan-1-amine
CID 62485131

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine?
The IUPAC name of N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine (CID 2183457) is N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine is CCCOc1ccc(OCCCCN[C@@H](C)CC)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine?
The InChIKey is OTFVPWWHBOFPAS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-13-19-16-8-10-17(11-9-16)20-14-7-6-12-18-15(3)5-2/h8-11,15,18H,4-7,12-14H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine?
N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine is sourced from PubChem (CID 2183457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).