N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine

C17H27NO — CID 43111659

IUPACN-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCc1ccc(C(C)(C)C)cc1)C1CCCO1
InChIInChI=1S/C17H27NO/c1-13(16-6-5-11-19-16)18-12-14-7-9-15(10-8-14)17(2,3)4/h7-10,13,16,18H,5-6,11-12H2,1-4H3
InChIKeyKHZBBWJMFHKSPF-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.64
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine

N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 43111659) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
PubChem CID43111659
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCc1ccc(C(C)(C)C)cc1)C1CCCO1
InChIInChI=1S/C17H27NO/c1-13(16-6-5-11-19-16)18-12-14-7-9-15(10-8-14)17(2,3)4/h7-10,13,16,18H,5-6,11-12H2,1-4H3
InChIKeyKHZBBWJMFHKSPF-UHFFFAOYSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208412
N-[(4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208422
N-[(3,4-dichlorophenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208415
N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
CID 62579125
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 106816198
N-[(4-fluoro-3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 55039910
N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208430
N-[(6-methoxy-3-pyridinyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 75504160
N-[(5-bromothiophen-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43432082
2-(4-tert-butylphenyl)-N-ethyl-1-(oxan-2-yl)ethanamine
CID 115842866
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43435325
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine
CID 119106728

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine (CID 43111659) is N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine is CC(NCc1ccc(C(C)(C)C)cc1)C1CCCO1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is KHZBBWJMFHKSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(16-6-5-11-19-16)18-12-14-7-9-15(10-8-14)17(2,3)4/h7-10,13,16,18H,5-6,11-12H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine?
N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 261.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 43111659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).