N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine

C18H31NO — CID 62514515

IUPACN-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine
SMILESCOCCCC(CNC(C)(C)C)Cc1ccc(C)cc1
InChIInChI=1S/C18H31NO/c1-15-8-10-16(11-9-15)13-17(7-6-12-20-5)14-19-18(2,3)4/h8-11,17,19H,6-7,12-14H2,1-5H3
InChIKeyLWQDDKLMSHQJOU-UHFFFAOYSA-N
MW277.45 g/mol
LogP3.97
Rot. Bonds8

About N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine

N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine (PubChem CID 62514515) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine
PubChem CID62514515
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine
SMILESCOCCCC(CNC(C)(C)C)Cc1ccc(C)cc1
InChIInChI=1S/C18H31NO/c1-15-8-10-16(11-9-15)13-17(7-6-12-20-5)14-19-18(2,3)4/h8-11,17,19H,6-7,12-14H2,1-5H3
InChIKeyLWQDDKLMSHQJOU-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.97
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

N-tert-butyl-4-methoxy-2-[(4-methylphenyl)methyl]butan-1-amine
CID 62514690
2-benzyl-N-tert-butyl-6-methoxyhexan-1-amine
CID 104649162
N-tert-butyl-2-[(4-methylphenyl)methyl]pentan-1-amine
CID 55195456
N-ethyl-6-methoxy-2-[(4-methylphenyl)methyl]hexan-1-amine
CID 104649192
N-tert-butyl-5-ethoxy-2-[(4-fluorophenyl)methyl]pentan-1-amine
CID 65180744
N-tert-butyl-2-ethyl-5-methoxypentan-1-amine
CID 62515551
N-tert-butyl-4-ethyl-2-[(4-methylphenyl)methyl]hexan-1-amine
CID 82925737
1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
CID 104650668
N-tert-butyl-2-methyl-3-(4-methylphenyl)propan-1-amine
CID 62530089
5-methoxy-N-methyl-1-(4-methylphenyl)pentan-2-amine
CID 62603606
N-[2-(3-methoxypropoxy)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 62108054
5-methoxy-2-[(4-methoxyphenyl)methyl]-N-methylpentan-1-amine
CID 62516781

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine?
The IUPAC name of N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine (CID 62514515) is N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine.
What is the SMILES notation for N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine?
The canonical SMILES for N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine is COCCCC(CNC(C)(C)C)Cc1ccc(C)cc1.
What is the InChIKey of N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine?
The InChIKey is LWQDDKLMSHQJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-15-8-10-16(11-9-15)13-17(7-6-12-20-5)14-19-18(2,3)4/h8-11,17,19H,6-7,12-14H2,1-5H3.
What are the key properties of N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine?
N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 62514515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).