N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine

C30H55NO — CID 98044703

IUPACN-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNC[C@H](CC)Oc1ccccc1[C@H](C)CC
InChIInChI=1S/C30H55NO/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-25-31-26-28(7-3)32-30-24-21-20-23-29(30)27(4)6-2/h20-21,23-24,27-28,31H,5-19,22,25-26H2,1-4H3/t27-,28+/m1/s1
InChIKeyCLIFPJYOATWUDZ-IZLXSDGUSA-N
MW445.78 g/mol
LogP9.43
Rot. Bonds22

About N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine

N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine (PubChem CID 98044703) has the molecular formula C30H55NO and a molecular weight of 445.78 g/mol. Its IUPAC name is N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine.

Molecular Properties

Compound NameN-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine
PubChem CID98044703
Molecular FormulaC30H55NO
Molecular Weight445.78 g/mol
Exact Mass445.43
IUPAC NameN-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNC[C@H](CC)Oc1ccccc1[C@H](C)CC
InChIInChI=1S/C30H55NO/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-25-31-26-28(7-3)32-30-24-21-20-23-29(30)27(4)6-2/h20-21,23-24,27-28,31H,5-19,22,25-26H2,1-4H3/t27-,28+/m1/s1
InChIKeyCLIFPJYOATWUDZ-IZLXSDGUSA-N
XLogP9.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine with MolForge

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Related Compounds

2-(2-butan-2-ylphenoxy)-N-butylbutan-1-amine
CID 54797379
2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide
CID 17150566
N-[3-(2-butan-2-ylphenoxy)propyl]butan-1-amine
CID 2923717
N-[3-[2-[(2R)-butan-2-yl]phenoxy]propyl]butan-1-amine
CID 2299738
N-[2-(2-butan-2-ylphenoxy)butyl]-2-(2-methylpropoxy)aniline
CID 54799985
2-(2-butan-2-ylphenoxy)-N-ethylpropan-1-amine
CID 54798619
N-[2-(2-methoxyphenoxy)propyl]pentan-1-amine
CID 62572608
N-[2-(2-ethylphenoxy)propyl]pentan-1-amine
CID 63517041
N-[3-(2-butan-2-ylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2923118
1,2-di(octan-3-yloxy)benzene
CID 168861859
5-(2-butan-2-ylphenoxy)-N-tert-butylpentan-1-amine
CID 63498593
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline
CID 54801693

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine?
The IUPAC name of N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine (CID 98044703) is N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine.
What is the SMILES notation for N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine?
The canonical SMILES for N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine is CCCCCCCCCCCCCCCCNC[C@H](CC)Oc1ccccc1[C@H](C)CC.
What is the InChIKey of N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine?
The InChIKey is CLIFPJYOATWUDZ-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H55NO/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-25-31-26-28(7-3)32-30-24-21-20-23-29(30)27(4)6-2/h20-21,23-24,27-28,31H,5-19,22,25-26H2,1-4H3/t27-,28+/m1/s1.
What are the key properties of N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine?
N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine has a molecular weight of 445.78 g/mol, XLogP of 9.43, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]hexadecan-1-amine is sourced from PubChem (CID 98044703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).