N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine

C18H30ClNO — CID 63516251

IUPACN-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
SMILESCc1cc(OCCNCCC(C)(C)C)c(C(C)C)cc1Cl
InChIInChI=1S/C18H30ClNO/c1-13(2)15-12-16(19)14(3)11-17(15)21-10-9-20-8-7-18(4,5)6/h11-13,20H,7-10H2,1-6H3
InChIKeyQCPFNSGQGLNJQH-UHFFFAOYSA-N
MW311.90 g/mol
LogP5.18
Rot. Bonds7

About N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine

N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine (PubChem CID 63516251) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
PubChem CID63516251
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC NameN-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
SMILESCc1cc(OCCNCCC(C)(C)C)c(C(C)C)cc1Cl
InChIInChI=1S/C18H30ClNO/c1-13(2)15-12-16(19)14(3)11-17(15)21-10-9-20-8-7-18(4,5)6/h11-13,20H,7-10H2,1-6H3
InChIKeyQCPFNSGQGLNJQH-UHFFFAOYSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.90
LogP ≤ 55.18
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-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]propan-1-amine
CID 63517061
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
CID 62584526
1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
CID 154267384
4-[2-(2-methoxyethylamino)ethoxy]-2-methyl-5-propan-2-ylphenol
CID 142636108
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine
CID 63100218
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62583039
2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine
CID 158736954
3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine
CID 63515562
1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-(2-methylbutan-2-ylamino)propan-2-ol
CID 47007175
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-methylbutan-1-amine
CID 62354646
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 79403943
1-[4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
CID 2992990

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine (CID 63516251) is N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine is Cc1cc(OCCNCCC(C)(C)C)c(C(C)C)cc1Cl.
What is the InChIKey of N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The InChIKey is QCPFNSGQGLNJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-13(2)15-12-16(19)14(3)11-17(15)21-10-9-20-8-7-18(4,5)6/h11-13,20H,7-10H2,1-6H3.
What are the key properties of N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine has a molecular weight of 311.90 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 63516251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).