N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride

C22H32ClNO — CID 17054378

IUPACN-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(OCc2ccc(C)cc2)cc1.Cl
InChIInChI=1S/C22H31NO.ClH/c1-3-4-5-6-7-16-23-17-20-12-14-22(15-13-20)24-18-21-10-8-19(2)9-11-21;/h8-15,23H,3-7,16-18H2,1-2H3;1H
InChIKeyINHQYLYVQJEVNA-UHFFFAOYSA-N
MW361.96 g/mol
LogP6.06
Rot. Bonds11

About N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride

N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride (PubChem CID 17054378) has the molecular formula C22H32ClNO and a molecular weight of 361.96 g/mol. Its IUPAC name is N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
PubChem CID17054378
Molecular FormulaC22H32ClNO
Molecular Weight361.96 g/mol
Exact Mass361.22
IUPAC NameN-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(OCc2ccc(C)cc2)cc1.Cl
InChIInChI=1S/C22H31NO.ClH/c1-3-4-5-6-7-16-23-17-20-12-14-22(15-13-20)24-18-21-10-8-19(2)9-11-21;/h8-15,23H,3-7,16-18H2,1-2H3;1H
InChIKeyINHQYLYVQJEVNA-UHFFFAOYSA-N
XLogP6.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.96
LogP ≤ 56.06
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-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054354
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CID 17331183
N-[[4-[(4-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 62450171
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
N-[(4-ethoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291090
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
2-[4-[(hexylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17213255
N-[(4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291144
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473
N-[[4-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797438
N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine
CID 54847664

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride (CID 17054378) is N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride is CCCCCCCNCc1ccc(OCc2ccc(C)cc2)cc1.Cl.
What is the InChIKey of N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride?
The InChIKey is INHQYLYVQJEVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO.ClH/c1-3-4-5-6-7-16-23-17-20-12-14-22(15-13-20)24-18-21-10-8-19(2)9-11-21;/h8-15,23H,3-7,16-18H2,1-2H3;1H.
What are the key properties of N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride?
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride has a molecular weight of 361.96 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride is sourced from PubChem (CID 17054378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).