N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride

C18H32ClNO — CID 2866024

IUPACN-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride
SMILESCc1ccc(OCCCNC(C)(C)C)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C18H31NO.ClH/c1-14-9-10-16(15(13-14)17(2,3)4)20-12-8-11-19-18(5,6)7;/h9-10,13,19H,8,11-12H2,1-7H3;1H
InChIKeyPQMBTKVULJFFRR-UHFFFAOYSA-N
MW313.91 g/mol
LogP4.87
Rot. Bonds5

About N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride

N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride (PubChem CID 2866024) has the molecular formula C18H32ClNO and a molecular weight of 313.91 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride
PubChem CID2866024
Molecular FormulaC18H32ClNO
Molecular Weight313.91 g/mol
Exact Mass313.22
IUPAC NameN-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride
SMILESCc1ccc(OCCCNC(C)(C)C)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C18H31NO.ClH/c1-14-9-10-16(15(13-14)17(2,3)4)20-12-8-11-19-18(5,6)7;/h9-10,13,19H,8,11-12H2,1-7H3;1H
InChIKeyPQMBTKVULJFFRR-UHFFFAOYSA-N
XLogP4.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.91
LogP ≤ 54.87
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-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
CID 2298399
3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine
CID 29016016
N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine
CID 29016012
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 2865567
N-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-2-ethoxyethanamine
CID 62573018
N-[2-(2-tert-butyl-4-ethylphenoxy)ethyl]-2-methylpropan-2-amine
CID 63476113
N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine
CID 2261894
N-tert-butyl-5-(2-methoxy-4-methylphenoxy)pentan-1-amine
CID 62450478
N-[2-(2-tert-butylphenoxy)ethyl]-2-methylpropan-2-amine
CID 54797243
N-[2-(2-tert-butyl-4-methylphenoxy)ethyl]pentan-2-amine
CID 63505239
2-tert-butyl-1-but-3-ynoxy-4-methylbenzene
CID 63656034

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride?
The IUPAC name of N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride (CID 2866024) is N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride?
The canonical SMILES for N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride is Cc1ccc(OCCCNC(C)(C)C)c(C(C)(C)C)c1.Cl.
What is the InChIKey of N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride?
The InChIKey is PQMBTKVULJFFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO.ClH/c1-14-9-10-16(15(13-14)17(2,3)4)20-12-8-11-19-18(5,6)7;/h9-10,13,19H,8,11-12H2,1-7H3;1H.
What are the key properties of N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride?
N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride has a molecular weight of 313.91 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 2866024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).