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

C17H27NO — CID 2182521

IUPACN-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine
SMILESC=CCc1ccccc1OCCCCN[C@@H](C)CC
InChIInChI=1S/C17H27NO/c1-4-10-16-11-6-7-12-17(16)19-14-9-8-13-18-15(3)5-2/h4,6-7,11-12,15,18H,1,5,8-10,13-14H2,2-3H3/t15-/m0/s1
InChIKeyNTZZDSVZVOLDIQ-HNNXBMFYSA-N
MW261.41 g/mol
LogP3.96
Rot. Bonds10

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

N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine (PubChem CID 2182521) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine
PubChem CID2182521
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine
SMILESC=CCc1ccccc1OCCCCN[C@@H](C)CC
InChIInChI=1S/C17H27NO/c1-4-10-16-11-6-7-12-17(16)19-14-9-8-13-18-15(3)5-2/h4,6-7,11-12,15,18H,1,5,8-10,13-14H2,2-3H3/t15-/m0/s1
InChIKeyNTZZDSVZVOLDIQ-HNNXBMFYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine
CID 2182519
N-[2-(2-prop-2-enylphenoxy)ethyl]butan-2-amine
CID 2934658
N-[(2R)-butan-2-yl]-4-(2-propan-2-yloxyphenoxy)butan-1-amine
CID 2183255
(2R)-N-[3-(2-bromophenoxy)propyl]butan-2-amine
CID 2182681
(2S)-N-[3-(2-propan-2-yloxyphenoxy)propyl]butan-2-amine
CID 2181189
N,N-dimethyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 2184313
(2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2181758
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylaniline
CID 10332272
2-(2-prop-2-enylphenoxy)ethanamine chloride
CID 21228786
N-[2-(2-fluorophenoxy)ethyl]butan-2-amine
CID 2935869
N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine
CID 2183457

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine?
The IUPAC name of N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine (CID 2182521) is N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine is C=CCc1ccccc1OCCCCN[C@@H](C)CC.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine?
The InChIKey is NTZZDSVZVOLDIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-10-16-11-6-7-12-17(16)19-14-9-8-13-18-15(3)5-2/h4,6-7,11-12,15,18H,1,5,8-10,13-14H2,2-3H3/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine?
N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine is sourced from PubChem (CID 2182521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).